BMRB

Biological Magnetic Resonance Data Bank


A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
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BMRB Entry 19592

Title: Molecular Binding of TFF1 Estrogen Response Element by a DNA Bis-intercalating Anticancer Drug XR5944   PubMed: 24711371

Authors: Lin, Clement

Citation: Lin, Clement; Mathad, Raveendra; Zhang, Zhenjiang; Sidell, Neil; Yang, Danzhou. "Solution structure of a 2:1 complex of anticancer drug XR5944 with TFF1 estrogen response element: insights into DNA recognition by a bis-intercalator."  Nucleic Acids Res. 42, 6012-6024 (2014).

Assembly members:
DNA_Strand_1, polymer, 15 residues, Formula weight is not available
DNA_Strand_2, polymer, 15 residues, Formula weight is not available
1-METHYL-9-[12-(9-METHYLPHENAZIN-10-IUM-1-YL)-12-OXO-2,11-DIAZA-5,8-DIAZONIADODEC-1-ANOYL]PHENAZIN-10-IUM, non-polymer, 590.718 Da.

Natural source:   Common Name: not available   Taxonomy ID: not available   Superkingdom: not available   Kingdom: not available   Genus/species: not available not available

Experimental source:   Production method: chemical synthesis

Entity Sequences (FASTA):
DNA_Strand_1: AGGTCACGGTGGCCA
DNA_Strand_2: TGGCCACCGTGACCT

Data sets:
Data typeCount
1H chemical shifts287

Additional metadata:

  • Assembly
  • Samples and Experiments
  • Software
  • Spectrometers
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Assembly:

Entity Assembly IDEntity NameEntity ID
15'-D(*AP*GP*GP*TP*CP*AP*CP*GP*GP*TP*GP*GP*CP*CP*A)-3'1
25'-D(*TP*GP*GP*CP*CP*AP*CP*CP*GP*TP*GP*AP*CP*CP*T)-3'2
3XR5944, 13
4XR5944, 23

Entities:

Entity 1, 5'-D(*AP*GP*GP*TP*CP*AP*CP*GP*GP*TP*GP*GP*CP*CP*A)-3' 15 residues - Formula weight is not available

1   DADGDGDTDCDADCDGDGDT
2   DGDGDCDCDA

Entity 2, 5'-D(*TP*GP*GP*CP*CP*AP*CP*CP*GP*TP*GP*AP*CP*CP*T)-3' 15 residues - Formula weight is not available

1   DTDGDGDCDCDADCDCDGDT
2   DGDADCDCDT

Entity 3, XR5944, 1 - C34 H38 N8 O2 - 590.718 Da.

1   XR2

Samples:

sample_1: DNA (5, -D(*(X)*(X))-3')', 300; 2, sodium phosphate, ; 3, D2O, ;

sample_conditions_1: ionic strength: 50 mM; pH: 7; pressure: 1 atm; temperature: 273 K

Experiments:

NameSampleSample stateSample conditions
2D 1H-1H NOESYsample_1isotropicsample_conditions_1

Software:

XWINNMR, Bruker Biospin - collection

SPARKY, Goddard - chemical shift assignment

X-PLOR, Schwieters, Kuszewski, Tjandra and Clore - refinement

NMR spectrometers:

  • Bruker Avance 600 MHz

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